US8921404, 4

ID: ALA3676936

PubChem CID: 69228848

Max Phase: Preclinical

Molecular Formula: C13H15N3O2S

Molecular Weight: 277.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCN(C(=O)Oc2nsc3ncccc23)CC1

Standard InChI:  InChI=1S/C13H15N3O2S/c1-9-4-7-16(8-5-9)13(17)18-11-10-3-2-6-14-12(10)19-15-11/h2-3,6,9H,4-5,7-8H2,1H3

Standard InChI Key:  BKZYFLXAEJOXJL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.0365   -9.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -8.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -9.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624   -8.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -6.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -7.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -5.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3676936

   Isothiazolo[5,4-b]pyridin-3-yl 4-methylpiperidine-1-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 277.35

Molecular Weight (Monoisotopic): 277.0885

AlogP: 2.92

#Rotatable Bonds: 1

Polar Surface Area: 55.32

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: -1.63

References

1.  (2014)  Azole derivatives in the form of lipase and phospholipase inhibitors, 

Source

Source(1):

• BindingDB Database